1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C22H40N8O6 — CID 18480790

About 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18480790) has the molecular formula C22H40N8O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18480790
• Molecular Formula: C22H40N8O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.31
• IUPAC Name: 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H40N8O6/c1-12(2)11-15(29-18(32)13(23)7-8-17(24)31)19(33)28-14(5-3-9-27-22(25)26)20(34)30-10-4-6-16(30)21(35)36/h12-16H,3-11,23H2,1-2H3,(H2,24,31)(H,28,33)(H,29,32)(H,35,36)(H4,25,26,27)
• InChIKey: YFRVXHPAKZBULF-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 18480790) is 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YFRVXHPAKZBULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O6/c1-12(2)11-15(29-18(32)13(23)7-8-17(24)31)19(33)28-14(5-3-9-27-22(25)26)20(34)30-10-4-6-16(30)21(35)36/h12-16H,3-11,23H2,1-2H3,(H2,24,31)(H,28,33)(H,29,32)(H,35,36)(H4,25,26,27).

What are the key properties of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of -2.28, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).